GENERAL INFO

Title: 000242954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -796.420187065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6331 3.4478 1.9716 6.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7035 -98.8856 -93.7165 -11.3606 8.3589 6.5877

JOB |

Energies

Energy Value Units
SCF Done: -796.420187548 Eh
Zero-point correction 0.188944 Eh
Thermal correction to Energy 0.203015 Eh
Thermal correction to Enthalpy 0.203959 Eh
Thermal correction to Gibbs Free Energy 0.146877 Eh
Sum of electronic and zero-point Energies -796.231243 Eh
Sum of electronic and thermal Energies -796.217173 Eh
Sum of electronic and thermal Enthalpies -796.216228 Eh
Sum of electronic and thermal Free Energies -796.273310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5684 3.4159 2.1982 6.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1328 -99.8014 -93.9823 -10.6737 8.5517 6.3037

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